methyl 5-bromo-1H-indole-7-carboxylate

• ChemBase ID: 286837
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: O=C(c1cc(Br)cc2c1[nH]cc2)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1[nH]cc2
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-7(11)4-6-2-3-12-9(6)8/h2-5,12H,1H3
• InChIKey: YSFZPMNRVJTVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 5-bromo-1H-indole-7-carboxylate
• Synonyms: Methyl 5-bromoindole-7-carboxylate

Database IDs

• CAS Number: 860624-89-1
• MDL Number: MFCD08062511
• PubChem SID: 180672368
• PubChem CID: 24728848

CALCULATED PROPERTIES

• Acid pKa: 14.273223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8442373
• LogD (pH = 7.4): 2.8442373
• Log P: 2.8442373
• Molar Refractivity: 56.7926 cm^3
• Polarizability: 22.712505 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%